CID 21784176

3-(trifluoromethyl)benzoyl isothiocyanate

Structural Information

Molecular Formula
C9H4F3NOS
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)N=C=S
InChI
InChI=1S/C9H4F3NOS/c10-9(11,12)7-3-1-2-6(4-7)8(14)13-5-15/h1-4H
InChIKey
TUNQKHXTTHRRAB-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)benzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

230.99657 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00385 142.3
[M+Na]+ 253.98579 151.5
[M-H]- 229.98929 143.8
[M+NH4]+ 249.03039 161.2
[M+K]+ 269.95973 147.6
[M+H-H2O]+ 213.99383 133.7
[M+HCOO]- 275.99477 159.0
[M+CH3COO]- 290.01042 190.4
[M+Na-2H]- 251.97124 145.1
[M]+ 230.99602 140.3
[M]- 230.99712 140.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe